Dear Fujun,
try to run your inout with the dist.x tool:
dist.x -in filename.in
this will creatte a file called dist.out with the distances between the
atoms.
You'll notice that some of your atoms are very close, in particular
atoms 15 and 16 and 17-18, are only 0.22A apart. This probably breaks
quite a few assumption done with Ultrasoft pseudo-potentials, notably
that the pseudization spheres of different ions have no overlap.
In general, your unit cell is literally cramped with atoms. I guess
either you did not use the crystal_sg option correctly, or you specified
the lattice parameter in the wrong unit of measure (it must be in bohr
units)
kind regards
On 11/8/18 2:23 AM, Fujun LIU wrote:
&CONTROL
title= 'lvp'
prefix= 'lvp'
calculation = "scf"
!nstep=1000
pseudo_dir = "/home/railson/liu/pseudopot"
outdir = '/home/railson/liu/LVP/wf',
wf_collect=.true.
! restart_mode = "restart"
tprnfor = .TRUE.
tstress = .TRUE.
/
&SYSTEM
celldm(1)= 16.177265
celldm(2)= 1.025367
celldm(3)= 1.445978
celldm(4)= 0.000000
celldm(5)= -0.040641
celldm(6)= 0.000000
degauss = 1.00000e-02
ecutrho = 1200
ecutwfc = 120
ibrav = 12
nat = 80
nspin = 2
ntyp = 4
space_group = 14
occupations = "smearing"
smearing = "gaussian"
starting_magnetization(1) = 0.00000e+00
starting_magnetization(2) = 2.00000e-01
starting_magnetization(3) = 0.00000e+00
starting_magnetization(4) = 0.00000e+00
/
&ELECTRONS
conv_thr = 1.00000d-10
electron_maxstep = 1000
mixing_beta = 4.00000e-01
startingpot = "atomic"
startingwfc = "atomic+random"
scf_must_converge=.true.
mixing_mode= 'local-TF',
/
K_POINTS {automatic}
4 4 4 0 0 0
ATOMIC_SPECIES
Li 6.94100 Li.pbe-n-van.UPF
V 50.94150 V.pbe-n-van.UPF
P 30.97376 P.pbe-n-van.UPF
O 15.99940 O.pbe-rrkjus.UPF
ATOMIC_POSITIONS (crystal_sg)
Li0.20874780.19643470.809711
Li-0.04407520.61525411.0835886
Li0.70310160.19643471.3574664
Li0.500
Li00.51268350
Li0.23813130.82893230.0873185
Li0.45592470.91738771.0835886
Li-0.01469180.4101130.3611962
Li0.48530820.10797930.3611962
Li0.470616400.7223925
Li-0.02938340.51268350.7223925
Li0.73248520.82893230.635074
V0.74405720.00210710.9309283
V0.24691720.51481740.9303634
V0.16779220.00210711.2362489
V0.66493220.51481741.2368138
V0.27630070.51054970.207971
V0.77344071.02325990.2085359
V0.69431570.51054970.5144215
V0.19717581.02325990.5138566
P-0.04407520.30242071.0835886
P0.11924970.87892110.8743708
P0.29006170.65855021.2918472
P0.62178760.65855020.8753301
P0.45592470.20778451.0835886
P0.14863330.14644590.1519784
P0.79259970.87892111.2928065
P0.31944530.36681690.5694547
P0.65117120.36681690.1529377
P0.82198320.14644590.5704141
P-0.01469180.72294630.3611962
P0.48530820.81758260.3611962
O0.33120280.30403360.9972685
O0.4571190.59311430.8815918
O0.38662420.09642351.2111979
O0.02835820.41351510.9569417
O0.83539930.20118411.0002549
O0.12767760.70004580.8445043
O0.07645010.20118411.1669224
O0.21181990.9739130.7485402
O0.52522520.09642350.9559795
O0.7225980.60584630.7332962
O0.24120350.0514540.0261477
O0.19771170.61292951.143699
O0.94509390.9189770.8771664
O0.20340040.92521441.0284282
O0.48650250.43225270.1591994
O0.88349130.41351511.2102356
O0.71413770.61292951.0234784
O0.30635810.84053951.3138425
O0.58064670.30403361.1699088
O0.23278390.10015270.3060358
O0.97447740.10639010.1547741
O0.18925150.60584631.4338811
O0.60549130.84053950.8533347
O0.1570610.32532120.1221118
O0.78417190.70004581.3226731
O0.33574160.18482750.5914502
O0.75198140.41952070.0109037
O-0.03324450.9189771.2900108
O0.7084490.92521441.1387491
O0.36058640.72133350.2748761
O0.63487480.18482750.1309423
O0.22709530.41243750.4213065
O0.05774160.61185190.2345493
O0.45473050.59311431.2855854
O0.73783260.10015270.4163566
O-0.0038610.10639010.5676184
O0.74352120.41243750.3010859
O0.70002960.9739131.4186372
O0.21863510.41952070.7114886
O0.41600770.92894360.4888054
O0.7294130.0514540.6962447
O0.86478280.82418290.2778625
O0.81355540.32532120.6002807
O0.10583370.82418290.44453
O0.91287470.61185190.4878432
O0.55460880.92894360.2335871
O0.48411390.43225270.5631931
O0.61003010.72133350.4475163
--
Lorenzo Paulatto - Paris
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